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6574-97-6 molecular structure
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2,3-dichlorobenzonitrile

ChemBase ID: 52367
Molecular Formular: C7H3Cl2N
Molecular Mass: 172.01142
Monoisotopic Mass: 170.96425446
SMILES and InChIs

SMILES:
C(#N)c1c(c(ccc1)Cl)Cl
Canonical SMILES:
N#Cc1cccc(c1Cl)Cl
InChI:
InChI=1S/C7H3Cl2N/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
InChIKey:
OHDYZVVLNPXKDX-UHFFFAOYSA-N

Cite this record

CBID:52367 http://www.chembase.cn/molecule-52367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dichlorobenzonitrile
IUPAC Traditional name
2,3-dichlorobenzonitrile
Synonyms
2,3-Dichlorobenzonitrile
2,3-Dichlorophenyl cyanide
2,3-Dichlorobenzonitrile
2,3-二氯苯腈
2,3-二氯苯甲腈
CAS Number
6574-97-6
EC Number
000-000-0
MDL Number
MFCD00016372
Beilstein Number
2438753
PubChem SID
24874647
162057130
PubChem CID
736567

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0374312  LogD (pH = 7.4) 3.0374312 
Log P 3.0374312  Molar Refractivity 41.3892 cm3
Polarizability 15.981262 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-52°C expand Show data source
60-64 °C(lit.) expand Show data source
60-65°C expand Show data source
61-63°C expand Show data source
Boiling Point
114°C/6mm expand Show data source
114°C/6mm expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
22-26-36/37/39-45 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
Cl2C6H3CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 527793 external link
Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• Nucleophilic aromatic fluorination1
• Reactions with magnesium amides for synthesis of carboxamides2
• Suzuki-Miyaura coupling reactions3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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